Materials Data on LiFeF3 by Materials Project

Abstract

LiFeF3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 trigonal pyramids that share corners with two FeF6 octahedra, corners with two equivalent FeF7 pentagonal bipyramids, corners with two LiF4 tetrahedra, and edges with two FeF6 octahedra. The corner-sharing octahedra tilt angles range from 67–70°. There are a spread of Li–F bond distances ranging from 1.85–1.91 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with four FeF6 octahedra, a cornercorner with one FeF7 pentagonal bipyramid, a cornercorner with one LiF4 tetrahedra, a cornercorner with one LiF4 trigonal pyramid, and an edgeedge with one FeF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 36–61°. There are a spread of Li–F bond distances ranging from 1.79–2.05 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with four FeF6 octahedra, a cornercorner with one FeF7 pentagonal bipyramid, a cornercorner with one LiF4 tetrahedra, a cornercorner with one LiF4 trigonal pyramid, and an edgeedge with one FeF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 34–62°. There are a spread of Li–F bond distances ranging from 1.78–2.08 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to seven F1- atoms to form distorted FeF7 pentagonal bipyramids that share corners with two LiF4 tetrahedra, corners with two equivalent LiF4 trigonal pyramids, edges with four FeF6 octahedra, edges with two equivalent FeF7 pentagonal bipyramids, and edges with two LiF4 tetrahedra. There are a spread of Fe–F bond distances ranging from 2.01–2.37 Å. In the second Fe2+ site, Fe2+ is bonded to six F1- atoms to form distorted FeF6 octahedra that share corners with four LiF4 tetrahedra, a cornercorner with one LiF4 trigonal pyramid, edges with two equivalent FeF6 octahedra, edges with two equivalent FeF7 pentagonal bipyramids, and an edgeedge with one LiF4 trigonal pyramid. There are a spread of Fe–F bond distances ranging from 2.00–2.30 Å. In the third Fe2+ site, Fe2+ is bonded to six F1- atoms to form distorted FeF6 octahedra that share corners with four LiF4 tetrahedra, a cornercorner with one LiF4 trigonal pyramid, edges with two equivalent FeF6 octahedra, edges with two equivalent FeF7 pentagonal bipyramids, and an edgeedge with one LiF4 trigonal pyramid. There are a spread of Fe–F bond distances ranging from 2.00–2.28 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded to one Li1+ and three Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLiFe3 tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Fe2+ atoms. In the third F1- site, F1- is bonded to one Li1+ and three Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLiFe3 trigonal pyramids. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Fe2+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe2+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Fe2+ atom. In the seventh F1- site, F1- is bonded to one Li1+ and three Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLiFe3 trigonal pyramids. In the eighth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms.